Kinetic Activation Relaxation Technique

Details Kinetic Activation Relaxation Technique Kinetic Activation Relaxation Technique

2011-07-12

arxiv.org/abs/1107.2417v4

Phys. Rev. E 84 (2011) 046704

Physics

Computational Physics

13 pages, 11 figures. Final version as published, Figs. 6 and 7 exchanged, minor typographical and stylistic corrections

Scientific paper

10.1103/PhysRevE.84.046704

We present a detailed description of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si (crystalline silicon), self-interstitial diffusion in Fe and structural relaxation in a-Si (amorphous silicon).

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